2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile

C17H16FN3O3S — CID 129335781

IUPAC2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(O[C@@H]2CCN(S(=O)(=O)c3cccc(F)c3C#N)C2)cn1
InChIInChI=1S/C17H16FN3O3S/c1-12-5-6-13(10-20-12)24-14-7-8-21(11-14)25(22,23)17-4-2-3-16(18)15(17)9-19/h2-6,10,14H,7-8,11H2,1H3/t14-/m1/s1
InChIKeyPRDUTLFFOXYGHO-CQSZACIVSA-N
MW361.40 g/mol
LogP2.24
Rot. Bonds4

About 2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile

2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 129335781) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID129335781
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(O[C@@H]2CCN(S(=O)(=O)c3cccc(F)c3C#N)C2)cn1
InChIInChI=1S/C17H16FN3O3S/c1-12-5-6-13(10-20-12)24-14-7-8-21(11-14)25(22,23)17-4-2-3-16(18)15(17)9-19/h2-6,10,14H,7-8,11H2,1H3/t14-/m1/s1
InChIKeyPRDUTLFFOXYGHO-CQSZACIVSA-N
XLogP2.24
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 129333956
2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile
CID 79036980
1-[[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 129333815
2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 104976623
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile
CID 103931359
6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one
CID 129339619
5-[1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]oxy-2-methylpyridine
CID 129004923
2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile
CID 95781642
2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine
CID 153376594
3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636786
(3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine
CID 154843466
2-methyl-5-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)oxypyridine
CID 90566562

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile (CID 129335781) is 2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile is Cc1ccc(O[C@@H]2CCN(S(=O)(=O)c3cccc(F)c3C#N)C2)cn1.
What is the InChIKey of 2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is PRDUTLFFOXYGHO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-12-5-6-13(10-20-12)24-14-7-8-21(11-14)25(22,23)17-4-2-3-16(18)15(17)9-19/h2-6,10,14H,7-8,11H2,1H3/t14-/m1/s1.
What are the key properties of 2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 361.40 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 129335781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).